1-[10-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-9-hexanoylacridin-9-yl]hexan-1-one

C42H52N4O2 — CID 175091476

IUPAC1-[10-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-9-hexanoylacridin-9-yl]hexan-1-one
SMILESCCCCCC(=O)C1(C(=O)CCCCC)c2ccccc2N(c2ccc(-c3nc(C(C)(C)C)nc(C(C)(C)C)n3)cc2)c2ccccc21
InChIInChI=1S/C42H52N4O2/c1-9-11-13-23-35(47)42(36(48)24-14-12-10-2)31-19-15-17-21-33(31)46(34-22-18-16-20-32(34)42)30-27-25-29(26-28-30)37-43-38(40(3,4)5)45-39(44-37)41(6,7)8/h15-22,25-28H,9-14,23-24H2,1-8H3
InChIKeyTXCFRRREIXCBEH-UHFFFAOYSA-N
MW644.90 g/mol
LogP10.50
Rot. Bonds12

About 1-[10-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-9-hexanoylacridin-9-yl]hexan-1-one

1-[10-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-9-hexanoylacridin-9-yl]hexan-1-one (PubChem CID 175091476) has the molecular formula C42H52N4O2 and a molecular weight of 644.90 g/mol. Its IUPAC name is 1-[10-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-9-hexanoylacridin-9-yl]hexan-1-one.

Molecular Properties

Compound Name1-[10-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-9-hexanoylacridin-9-yl]hexan-1-one
PubChem CID175091476
Molecular FormulaC42H52N4O2
Molecular Weight644.90 g/mol
Exact Mass644.41
IUPAC Name1-[10-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-9-hexanoylacridin-9-yl]hexan-1-one
SMILESCCCCCC(=O)C1(C(=O)CCCCC)c2ccccc2N(c2ccc(-c3nc(C(C)(C)C)nc(C(C)(C)C)n3)cc2)c2ccccc21
InChIInChI=1S/C42H52N4O2/c1-9-11-13-23-35(47)42(36(48)24-14-12-10-2)31-19-15-17-21-33(31)46(34-22-18-16-20-32(34)42)30-27-25-29(26-28-30)37-43-38(40(3,4)5)45-39(44-37)41(6,7)8/h15-22,25-28H,9-14,23-24H2,1-8H3
InChIKeyTXCFRRREIXCBEH-UHFFFAOYSA-N
XLogP10.50
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.90
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528442
2-(4-tert-butylphenyl)-5-[4-(9,9-dioctylacridin-10-yl)phenyl]-1,3,4-oxadiazole
CID 154638202
10-[4-[4,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528556
(3R)-3-hexanoyl-3-hydroxy-1-tritylindol-2-one
CID 138964754
1-(4-phenoxazin-10-ylphenyl)pentan-1-one
CID 140927761
2-tert-butyl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252344
10-[4-[4,6-bis(4-ethylphenyl)-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528361
2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine
CID 172991970
9-ethyl-9-phenyl-10-(4-phenylphenyl)acridine
CID 71004140
1-[2-(4-methylphenyl)-7-[4-(N-(4-methylphenyl)anilino)phenyl]-9-octanoylfluoren-9-yl]octan-1-one
CID 158452101
9,9-dimethyl-10-[4-[4-methyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]acridine
CID 168805920
10-[3-(9,9-dimethylacridin-10-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528452

Frequently Asked Questions

What is the IUPAC name of 1-[10-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-9-hexanoylacridin-9-yl]hexan-1-one?
The IUPAC name of 1-[10-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-9-hexanoylacridin-9-yl]hexan-1-one (CID 175091476) is 1-[10-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-9-hexanoylacridin-9-yl]hexan-1-one.
What is the SMILES notation for 1-[10-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-9-hexanoylacridin-9-yl]hexan-1-one?
The canonical SMILES for 1-[10-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-9-hexanoylacridin-9-yl]hexan-1-one is CCCCCC(=O)C1(C(=O)CCCCC)c2ccccc2N(c2ccc(-c3nc(C(C)(C)C)nc(C(C)(C)C)n3)cc2)c2ccccc21.
What is the InChIKey of 1-[10-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-9-hexanoylacridin-9-yl]hexan-1-one?
The InChIKey is TXCFRRREIXCBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N4O2/c1-9-11-13-23-35(47)42(36(48)24-14-12-10-2)31-19-15-17-21-33(31)46(34-22-18-16-20-32(34)42)30-27-25-29(26-28-30)37-43-38(40(3,4)5)45-39(44-37)41(6,7)8/h15-22,25-28H,9-14,23-24H2,1-8H3.
What are the key properties of 1-[10-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-9-hexanoylacridin-9-yl]hexan-1-one?
1-[10-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-9-hexanoylacridin-9-yl]hexan-1-one has a molecular weight of 644.90 g/mol, XLogP of 10.50, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-9-hexanoylacridin-9-yl]hexan-1-one is sourced from PubChem (CID 175091476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).